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I'm trying to use the package ase.phonons to calculate the dispersion relation bands and the DOS, I followed the example of the documentation for Al and went well for the diamond case. For some reason, I can't find a way to implement graphene using ase.build.bulk to get a graphene structure suitable for running ase.phonons, is there a way to make a graphene (2D) structure suitable for running a phonons calculation?

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  • $\begingroup$ Welcome to the site! This is a good first question. I suspect there is a dimensionality or periodic boundary condition setting that will make it work for you. $\endgroup$ Commented Apr 29 at 15:04
  • $\begingroup$ The bulk function likely works only for 3D structures. You may want to try wiki.fysik.dtu.dk/ase/ase/build/surface.html#ase.build.graphene $\endgroup$
    – CW Tan
    Commented Apr 29 at 18:13
  • $\begingroup$ Thanks, for all the answers, unfortunately I already tried with as.build.graphene but when I use Phonons.get_band_structure on the path retrieved from the graphene structure which is graphene.cell.bandpath('GKMG',pbc=[1, 1, 0], npoints=100) it gives me a singular matrix issue $\endgroup$
    – Rob Lut
    Commented Apr 29 at 19:43
  • $\begingroup$ Perhaps you should build a periodic supercell, and use full 3D periodic boundary conditions? $\endgroup$ Commented Apr 29 at 22:07
  • $\begingroup$ I tried to do it building a graphite AA stacked cell and increasing the interlayer distance but unfortunately the results are not physical $\endgroup$
    – Rob Lut
    Commented May 2 at 7:28

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